MolCalcThe Molecule Calculator

methanol oxidane

Molecule
Thermodynamics
Molecular Orbitals
Vibrational Frequencies
Polarity and Solvation

Molecule Viewer

Thermodynamics at 298.15 K and standard pressure

Enthalpy
Property	Value	Unit
Translational	6.20	kJ mol^-1
Rotational	3.72	kJ mol^-1
Vibrational	208.25	kJ mol^-1
Total (Trans. + Rot. + Vib.)	218.17	kJ mol^-1

Heat Capacity at Constant Pressure
Property	Value	Unit
Translational	20.79	J mol^-1 K^-1
Rotational	12.47	J mol^-1 K^-1
Vibrational	56.03	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	89.28	J mol^-1 K^-1

Entropy
Property	Value	Unit
Translational	157.54	J mol^-1 K^-1
Rotational	99.95	J mol^-1 K^-1
Vibrational	66.07	J mol^-1 K^-1
Total (Trans. + Rot. + Vib.)	323.56	J mol^-1 K^-1

Other Properties
Property	Value	Unit
Heat of Formation	-453.54	kJ mol^-1

Molecular Orbitals

1 -551.72 eV View
2 -549.78 eV View
3 -301.10 eV View
4 -35.44 eV View
5 -34.28 eV View
6 -23.23 eV View
7 -17.90 eV View
8 -16.48 eV View
9 -15.07 eV View
10 -13.87 eV View
11 -12.96 eV View
12 -11.60 eV View
13 -10.03 eV View
14 -8.74 eV View
15 15.40 eV View
16 17.88 eV View
17 19.01 eV View
18 19.62 eV View
19 19.81 eV View
20 20.49 eV View
21 22.57 eV View

Vibrational Frequencies

Vibration
Vectors
Balls

1 78.97 cm^-1 View
2 86.36 cm^-1 View
3 118.16 cm^-1 View
4 250.78 cm^-1 View
5 308.40 cm^-1 View
6 383.25 cm^-1 View
7 535.34 cm^-1 View
8 1000.93 cm^-1 View
9 1024.81 cm^-1 View
10 1169.26 cm^-1 View
11 1367.84 cm^-1 View
12 1368.40 cm^-1 View
13 1378.93 cm^-1 View
14 1409.51 cm^-1 View
15 1734.34 cm^-1 View
16 3031.82 cm^-1 View
17 3065.32 cm^-1 View
18 3137.99 cm^-1 View
19 3860.06 cm^-1 View
20 3862.29 cm^-1 View
21 3985.05 cm^-1 View

Aqueous Solvation Energy at 298.15 K

Surface
Dipole
Translucent Molecule

Property	Value	Unit
Total Solvation Energy	-9.24	kJ mol^-1
Polar Solvation Energy	-21.79	kJ mol^-1
Nonpolar Solvation Energy	12.54	kJ mol^-1

Surface Area	76.53	Å²
Charge of Molecule	0
Dipole	2.41	Debye